Library maintained by Pierre Beaujean to ease the manipulation of quantum chemistry results in Python 3. Created in the frame of my PhD thesis in the University of Namur.
Current release: v0.7.4 (see the changelog).
- General purpose objects (molecule, atom, basis set) ;
- Handle and post-analyze results of calculations (currently, energy, electrical and geometrical derivatives of the energy, and excitations) from various sources (Gaussian and Dalton, primarily, but with partial support of others). Some scripts are available for the end-users;
- Retrieve data from quantum chemistry package and create input files (currently Gaussian, Dalton and GAMESS).
For the installation procedure, see this page.
The latest API documentation is available here.
If you download the package sources, build the documentation with make doc.
You can report bugs and suggestions any time using the bugtracker.
If you want to contribute to the code, see the contribution page. Feel free to ask access if needed.